4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid

C9H8F3NO3S2 — CID 79149340

IUPAC4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid
SMILESO=C(CSc1csc(C(=O)O)c1)NCC(F)(F)F
InChIInChI=1S/C9H8F3NO3S2/c10-9(11,12)4-13-7(14)3-17-5-1-6(8(15)16)18-2-5/h1-2H,3-4H2,(H,13,14)(H,15,16)
InChIKeyZTRQZBIPKOTQDZ-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.22
Rot. Bonds5

About 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid

4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79149340) has the molecular formula C9H8F3NO3S2 and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79149340
Molecular FormulaC9H8F3NO3S2
Molecular Weight299.30 g/mol
Exact Mass298.99
IUPAC Name4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid
SMILESO=C(CSc1csc(C(=O)O)c1)NCC(F)(F)F
InChIInChI=1S/C9H8F3NO3S2/c10-9(11,12)4-13-7(14)3-17-5-1-6(8(15)16)18-2-5/h1-2H,3-4H2,(H,13,14)(H,15,16)
InChIKeyZTRQZBIPKOTQDZ-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid (CID 79149340) is 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid is O=C(CSc1csc(C(=O)O)c1)NCC(F)(F)F.
What is the InChIKey of 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is ZTRQZBIPKOTQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S2/c10-9(11,12)4-13-7(14)3-17-5-1-6(8(15)16)18-2-5/h1-2H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 299.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79149340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).